Fluorine in PDB 9lrj: Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol

The structure of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol, PDB code: 9lrj was solved by S.T.Arold, U.F.S.Hameed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.89 / 3.11
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.716, 171.782, 153.378, 90, 93.35, 90
R / Rfree (%)	26.8 / 31.2

The binding sites of Fluorine atom in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol (pdb code 9lrj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol, PDB code: 9lrj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:92.1 occ:1.00 F1 A:U2F501 0.0 92.1 1.0 C2 A:U2F501 1.4 72.1 1.0 C3 A:U2F501 2.4 61.4 1.0 C1 A:U2F501 2.4 72.4 1.0 O1 A:U2F501 2.5 59.2 1.0 CA A:GLY370 2.6 16.6 1.0 O3 A:U2F501 2.9 47.0 1.0 NE2 A:GLN393 2.9 13.7 1.0 NE2 A:HIS368 3.1 15.3 1.0 O5 A:U2F501 3.2 73.6 1.0 CD2 A:HIS368 3.4 14.8 1.0 N A:GLY370 3.4 17.1 1.0 CD A:GLN393 3.5 13.8 1.0 CG A:GLN393 3.6 14.6 1.0 O3A A:U2F501 3.7 41.7 1.0 C4 A:U2F501 3.7 66.7 1.0 PB A:U2F501 3.8 43.5 1.0 C A:GLY370 3.9 15.9 1.0 O1A A:U2F501 4.1 30.3 1.0 C5 A:U2F501 4.1 76.4 1.0 N A:TRP371 4.2 16.4 1.0 CE1 A:HIS368 4.3 15.6 1.0 C A:CYS369 4.4 16.6 1.0 PA A:U2F501 4.5 35.7 1.0 OE1 A:GLN393 4.5 13.4 1.0 O A:CYS369 4.6 16.1 1.0 CG A:HIS368 4.6 14.8 1.0 O2B A:U2F501 4.7 36.9 1.0 O4 A:U2F501 4.7 68.3 1.0 O1B A:U2F501 4.7 35.5 1.0 C6 A:U2F501 4.9 78.8 1.0 O A:GLY370 4.9 15.0 1.0 O6 A:U2F501 5.0 82.9 1.0

Fluorine binding site 2 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:61.5 occ:1.00 F1 B:U2F501 0.0 61.5 1.0 C2 B:U2F501 1.5 60.0 1.0 C3 B:U2F501 2.4 57.5 1.0 C1 B:U2F501 2.4 60.5 1.0 O1 B:U2F501 2.6 56.7 1.0 O1A B:U2F501 2.6 26.4 1.0 ND2 B:ASN372 2.8 20.9 1.0 O3 B:U2F501 2.9 53.1 1.0 O5 B:U2F501 3.4 59.1 1.0 PA B:U2F501 3.6 25.7 1.0 C4 B:U2F501 3.7 53.4 1.0 PB B:U2F501 3.8 46.6 1.0 O2A B:U2F501 3.9 22.5 1.0 CG B:ASN372 4.0 20.4 1.0 O3A B:U2F501 4.0 33.7 1.0 O1B B:U2F501 4.2 41.5 1.0 C5 B:U2F501 4.2 54.8 1.0 O B:GLY17 4.3 23.2 1.0 CB B:ASN372 4.7 19.8 1.0 O4 B:U2F501 4.7 54.3 1.0 OD1 B:ASN372 4.9 21.0 1.0

Fluorine binding site 3 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:85.5 occ:1.00 F1 C:U2F501 0.0 85.5 1.0 C2 C:U2F501 1.5 96.5 1.0 C3 C:U2F501 2.3 83.1 1.0 C1 C:U2F501 2.4 121.3 1.0 O1 C:U2F501 2.6 141.1 1.0 O3 C:U2F501 2.7 79.2 1.0 CB C:ALA391 3.2 30.1 1.0 NE2 C:GLN393 3.4 27.3 1.0 O3A C:U2F501 3.4 83.9 1.0 PB C:U2F501 3.6 107.9 1.0 C4 C:U2F501 3.7 83.8 1.0 O5 C:U2F501 3.8 117.2 1.0 C5 C:U2F501 4.3 92.8 1.0 CD C:GLN393 4.4 26.0 1.0 PA C:U2F501 4.4 79.4 1.0 OAC C:T83502 4.5 80.2 1.0 OE1 C:GLU392 4.5 36.9 1.0 O1B C:U2F501 4.5 94.7 1.0 O1A C:U2F501 4.5 69.4 1.0 CG C:GLN393 4.5 27.5 1.0 CA C:ALA391 4.5 29.4 1.0 O C:HIS390 4.6 35.6 1.0 CAJ C:T83502 4.6 83.4 1.0 O2A C:U2F501 4.6 101.8 1.0 C C:HIS390 4.7 33.6 1.0 O4 C:U2F501 4.7 83.7 1.0 N C:ALA391 4.7 31.5 1.0 O2B C:U2F501 4.8 103.0 1.0 CAK C:T83502 4.9 77.7 1.0 CAA C:T83502 4.9 67.1 1.0 OAH C:T83502 5.0 71.6 1.0

Fluorine binding site 4 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:67.4 occ:1.00 F1 D:U2F501 0.0 67.4 1.0 C2 D:U2F501 1.5 65.1 1.0 C3 D:U2F501 2.3 66.7 1.0 C1 D:U2F501 2.4 63.4 1.0 O1 D:U2F501 2.6 54.9 1.0 O4 D:U2F501 2.8 53.8 1.0 C4 D:U2F501 3.0 63.7 1.0 NE2 D:GLN393 3.3 24.6 1.0 O5 D:U2F501 3.4 67.1 1.0 O3 D:U2F501 3.7 84.4 1.0 C5 D:U2F501 3.7 68.1 1.0 PB D:U2F501 3.9 43.9 1.0 CG D:GLN393 3.9 27.2 1.0 CA D:GLY370 3.9 18.7 1.0 O3A D:U2F501 4.0 44.9 1.0 CD D:GLN393 4.0 25.3 1.0 CB D:ALA391 4.1 31.6 1.0 OE1 D:GLU392 4.1 24.3 1.0 O2B D:U2F501 4.4 39.2 1.0 OE2 D:GLU392 4.6 24.2 1.0 NE2 D:HIS368 4.7 21.4 1.0 CD D:GLU392 4.7 25.2 1.0 N D:GLY370 4.8 18.8 1.0 CD2 D:HIS368 4.8 20.2 1.0 N D:TRP371 4.9 19.7 1.0 O D:HIS390 5.0 33.4 1.0 C D:GLY370 5.0 19.1 1.0

Fluorine binding site 5 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ E:F501 b:83.2 occ:1.00 F1 E:U2F501 0.0 83.2 1.0 C2 E:U2F501 1.5 104.1 1.0 C3 E:U2F501 2.4 104.9 1.0 C1 E:U2F501 2.4 105.5 1.0 O4 E:U2F501 2.5 91.5 1.0 O1 E:U2F501 2.8 79.8 1.0 C4 E:U2F501 2.9 105.1 1.0 O5 E:U2F501 3.0 117.6 1.0 NE2 E:GLN393 3.1 32.3 1.0 CB E:ALA391 3.6 31.4 1.0 C5 E:U2F501 3.6 102.5 1.0 O3 E:U2F501 3.7 94.2 1.0 CG E:GLN393 4.0 32.7 1.0 CD E:GLN393 4.1 33.0 1.0 OE1 E:GLU392 4.1 43.6 1.0 PB E:U2F501 4.3 46.5 1.0 O2B E:U2F501 4.6 39.5 1.0 O E:HIS390 4.6 34.5 1.0 CA E:GLY370 4.7 29.2 1.0 C6 E:U2F501 4.8 97.0 1.0 CD E:GLU392 4.9 36.0 1.0 OE2 E:GLU392 4.9 36.3 1.0 CA E:ALA391 4.9 30.2 1.0

Fluorine binding site 6 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ F:F501 b:42.1 occ:1.00 F1 F:U2F501 0.0 42.1 1.0 C2 F:U2F501 1.5 53.4 1.0 C3 F:U2F501 2.4 54.0 1.0 C1 F:U2F501 2.4 65.6 1.0 O3 F:U2F501 2.7 43.4 1.0 O1 F:U2F501 2.7 69.2 1.0 NE2 F:GLN393 3.3 37.9 1.0 CB F:ALA391 3.5 40.8 1.0 OE1 F:GLU392 3.6 30.0 1.0 C4 F:U2F501 3.7 63.7 1.0 CG F:GLN393 3.7 33.8 1.0 O5 F:U2F501 3.8 79.7 1.0 CD F:GLN393 4.0 36.4 1.0 CA F:GLY370 4.2 24.0 1.0 CD F:GLU392 4.3 28.1 1.0 C5 F:U2F501 4.3 75.9 1.0 OE2 F:GLU392 4.4 26.1 1.0 PB F:U2F501 4.4 66.2 1.0 O F:HIS390 4.5 40.8 1.0 OAC F:T83502 4.7 75.1 1.0 O4 F:U2F501 4.8 58.8 1.0 O1A F:U2F501 4.8 46.4 1.0 CA F:ALA391 4.8 39.0 1.0 N F:GLU392 4.8 34.0 1.0 CE1 F:HIS368 4.9 27.2 1.0 CAJ F:T83502 5.0 71.3 1.0

Fluorine binding site 7 out of 7 in the Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol within 5.0Å range: probe atom residue distance (Å) B Occ G:F501 b:76.0 occ:1.00 F1 G:U2F501 0.0 76.0 1.0 C2 G:U2F501 1.5 105.8 1.0 OD1 G:ASN372 2.4 44.9 1.0 C3 G:U2F501 2.4 119.1 1.0 C1 G:U2F501 2.4 107.5 1.0 O1 G:U2F501 2.5 105.4 1.0 O5' G:U2F501 2.6 69.1 1.0 O3 G:U2F501 2.8 113.6 1.0 O1B G:U2F501 2.9 87.8 1.0 C5' G:U2F501 3.0 60.9 1.0 PB G:U2F501 3.1 83.4 1.0 PA G:U2F501 3.3 70.5 1.0 CG G:ASN372 3.3 39.5 1.0 O1A G:U2F501 3.3 54.9 1.0 CB G:ASN372 3.5 36.3 1.0 O3A G:U2F501 3.5 74.9 1.0 O5 G:U2F501 3.6 105.5 1.0 C4 G:U2F501 3.7 123.3 1.0 N G:ASN372 4.1 30.8 1.0 C5 G:U2F501 4.3 103.3 1.0 CA G:ASN372 4.4 33.3 1.0 C4' G:U2F501 4.5 51.7 1.0 ND2 G:ASN372 4.5 39.4 1.0 O2B G:U2F501 4.5 83.2 1.0 O4 G:U2F501 4.7 125.4 1.0 O2A G:U2F501 4.7 80.9 1.0 C6 G:U2F501 4.8 83.5 1.0 N G:TRP371 4.8 24.2 1.0 C3' G:U2F501 5.0 48.8 1.0 O G:GLY17 5.0 39.2 1.0

S.T.Arold, U.F.S.Hameed. Glucosyl Transferase NBUGT72AY1 Co-Crystallized with Scopoletin and UDP2FGLUCOSE in the Presence of Retinol To Be Published.